N-(1-adamantylcarbamoyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H33N5O2S — CID 46695311

IUPACN-(1-adamantylcarbamoyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(CCC2CCCC2)n1)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H33N5O2S/c28-19(13-30-21-23-18(26-27-21)6-5-14-3-1-2-4-14)24-20(29)25-22-10-15-7-16(11-22)9-17(8-15)12-22/h14-17H,1-13H2,(H,23,26,27)(H2,24,25,28,29)
InChIKeyRZGMGUSIIZUCOB-UHFFFAOYSA-N
MW431.61 g/mol
LogP3.81
Rot. Bonds7

About N-(1-adamantylcarbamoyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1-adamantylcarbamoyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 46695311) has the molecular formula C22H33N5O2S and a molecular weight of 431.61 g/mol. Its IUPAC name is N-(1-adamantylcarbamoyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-adamantylcarbamoyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID46695311
Molecular FormulaC22H33N5O2S
Molecular Weight431.61 g/mol
Exact Mass431.24
IUPAC NameN-(1-adamantylcarbamoyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1n[nH]c(CCC2CCCC2)n1)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H33N5O2S/c28-19(13-30-21-23-18(26-27-21)6-5-14-3-1-2-4-14)24-20(29)25-22-10-15-7-16(11-22)9-17(8-15)12-22/h14-17H,1-13H2,(H,23,26,27)(H2,24,25,28,29)
InChIKeyRZGMGUSIIZUCOB-UHFFFAOYSA-N
XLogP3.81
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-(1-adamantylcarbamoyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 42410974
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 36830061
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 16587812
N-(1-adamantyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17458889
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4R)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 42411208
N-(1-adamantylcarbamoyl)-2-cyclopentylsulfanylacetamide
CID 4821581
N-(4-bromo-2-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24602455
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42941612
N-(2-bromo-4,6-difluorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42411309
N-(2-benzylphenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42410952
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 42410807
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56529634

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylcarbamoyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1-adamantylcarbamoyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 46695311) is N-(1-adamantylcarbamoyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-adamantylcarbamoyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1-adamantylcarbamoyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1n[nH]c(CCC2CCCC2)n1)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylcarbamoyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RZGMGUSIIZUCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2S/c28-19(13-30-21-23-18(26-27-21)6-5-14-3-1-2-4-14)24-20(29)25-22-10-15-7-16(11-22)9-17(8-15)12-22/h14-17H,1-13H2,(H,23,26,27)(H2,24,25,28,29).
What are the key properties of N-(1-adamantylcarbamoyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1-adamantylcarbamoyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 431.61 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylcarbamoyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 46695311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).